Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

202 

Energy 298.15K 

173 

Atomization Enthalpy 298.15K 
x  168  x 
Atomization Enthalpy 0K 
x  173  x 
Entropy (298.15K) 
x  161  x 
Entropy at any temperature 

161 

Integrated Heat Capacity 
x  161  x 
Heat Capacity (Cp) 
x  161  x 
Nuclear Repulsion Energy 

194 

HOMOLUMO Energies 

188 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 168 

Internal Coordinates 
x  168  x 
Products of moments of inertia 
x  183  x 
Rotational Constants 
x  188  x 
Point Group 
 188  
Vibrations 
Vibrational Frequencies 
 187  
Vibrational Intensities 
 186  
Zeropoint energies 
 187  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
x  162  x 
Quadrupole 
 157  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
